GENERAL INFO

Title: 000239530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22O5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1226.04747925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2438 -0.7851 1.0751 2.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4999 -127.1792 -155.1835 2.9530 0.1962 -12.1401

JOB |

Energies

Energy Value Units
SCF Done: -1226.04746532 Eh
Zero-point correction 0.384658 Eh
Thermal correction to Energy 0.410860 Eh
Thermal correction to Enthalpy 0.411804 Eh
Thermal correction to Gibbs Free Energy 0.327876 Eh
Sum of electronic and zero-point Energies -1225.662807 Eh
Sum of electronic and thermal Energies -1225.636606 Eh
Sum of electronic and thermal Enthalpies -1225.635661 Eh
Sum of electronic and thermal Free Energies -1225.719589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7139 -1.8040 -0.7845 2.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8204 -136.1247 -157.5019 -1.1768 6.5287 -5.4998

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